(NE)-2-methyl-N-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylidene]propane-2-sulfinamide

C9H12F3N3OS — CID 163295000

IUPAC(NE)-2-methyl-N-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylidene]propane-2-sulfinamide
SMILESCC(C)(C)S(=O)/N=C/c1nc[nH]c1C(F)(F)F
InChIInChI=1S/C9H12F3N3OS/c1-8(2,3)17(16)15-4-6-7(9(10,11)12)14-5-13-6/h4-5H,1-3H3,(H,13,14)/b15-4+
InChIKeyDSFQPXCHNKOWMF-SYZQJQIISA-N
MW267.28 g/mol
LogP2.31
Rot. Bonds2

About (NE)-2-methyl-N-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylidene]propane-2-sulfinamide

(NE)-2-methyl-N-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylidene]propane-2-sulfinamide (PubChem CID 163295000) has the molecular formula C9H12F3N3OS and a molecular weight of 267.28 g/mol. Its IUPAC name is (NE)-2-methyl-N-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE)-2-methyl-N-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylidene]propane-2-sulfinamide
PubChem CID163295000
Molecular FormulaC9H12F3N3OS
Molecular Weight267.28 g/mol
Exact Mass267.07
IUPAC Name(NE)-2-methyl-N-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylidene]propane-2-sulfinamide
SMILESCC(C)(C)S(=O)/N=C/c1nc[nH]c1C(F)(F)F
InChIInChI=1S/C9H12F3N3OS/c1-8(2,3)17(16)15-4-6-7(9(10,11)12)14-5-13-6/h4-5H,1-3H3,(H,13,14)/b15-4+
InChIKeyDSFQPXCHNKOWMF-SYZQJQIISA-N
XLogP2.31
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-2-methyl-N-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylidene]propane-2-sulfinamide?
The IUPAC name of (NE)-2-methyl-N-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylidene]propane-2-sulfinamide (CID 163295000) is (NE)-2-methyl-N-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE)-2-methyl-N-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylidene]propane-2-sulfinamide?
The canonical SMILES for (NE)-2-methyl-N-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylidene]propane-2-sulfinamide is CC(C)(C)S(=O)/N=C/c1nc[nH]c1C(F)(F)F.
What is the InChIKey of (NE)-2-methyl-N-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylidene]propane-2-sulfinamide?
The InChIKey is DSFQPXCHNKOWMF-SYZQJQIISA-N. The full InChI is InChI=1S/C9H12F3N3OS/c1-8(2,3)17(16)15-4-6-7(9(10,11)12)14-5-13-6/h4-5H,1-3H3,(H,13,14)/b15-4+.
What are the key properties of (NE)-2-methyl-N-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylidene]propane-2-sulfinamide?
(NE)-2-methyl-N-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylidene]propane-2-sulfinamide has a molecular weight of 267.28 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-2-methyl-N-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylidene]propane-2-sulfinamide is sourced from PubChem (CID 163295000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).